Ontology highlight
ABSTRACT:
SUBMITTER: Prati F
PROVIDER: S-EPMC5915743 | biostudies-literature | 2018 Apr
REPOSITORIES: biostudies-literature
Prati Federica F Zuccotto Fabio F Fletcher Daniel D Convery Maire A MA Fernandez-Menendez Raquel R Bates Robert R Encinas Lourdes L Zeng Jingkun J Chung Chun-Wa CW De Dios Anton Paco P Mendoza-Losana Alfonso A Mackenzie Claire C Green Simon R SR Huggett Margaret M Barros David D Wyatt Paul G PG Ray Peter C PC
ChemMedChem 20180219 7
Our findings reported herein provide support for the benefits of including functional group complexity (FGC) within fragments when screening against protein targets such as Mycobacterium tuberculosis InhA. We show that InhA fragment actives with FGC maintained their binding pose during elaboration. Furthermore, weak fragment hits with functional group handles also allowed for facile fragment elaboration to afford novel and potent InhA inhibitors with good ligand efficiency metrics for optimizati ...[more]